1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane

C15H29Cl — CID 64507103

IUPAC1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(Cl)C(C)(C)C)C1
InChIInChI=1S/C15H29Cl/c1-5-12-7-6-8-13(11-12)9-10-14(16)15(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyDAIHKBABSSHKCS-UHFFFAOYSA-N
MW244.85 g/mol
LogP5.64
Rot. Bonds4

About 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane

1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane (PubChem CID 64507103) has the molecular formula C15H29Cl and a molecular weight of 244.85 g/mol. Its IUPAC name is 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane.

Molecular Properties

Compound Name1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane
PubChem CID64507103
Molecular FormulaC15H29Cl
Molecular Weight244.85 g/mol
Exact Mass244.20
IUPAC Name1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane
SMILESCCC1CCCC(CCC(Cl)C(C)(C)C)C1
InChIInChI=1S/C15H29Cl/c1-5-12-7-6-8-13(11-12)9-10-14(16)15(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyDAIHKBABSSHKCS-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.85
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane?
The IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane (CID 64507103) is 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane.
What is the SMILES notation for 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane?
The canonical SMILES for 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane is CCC1CCCC(CCC(Cl)C(C)(C)C)C1.
What is the InChIKey of 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane?
The InChIKey is DAIHKBABSSHKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29Cl/c1-5-12-7-6-8-13(11-12)9-10-14(16)15(2,3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane?
1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane has a molecular weight of 244.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,4-dimethylpentyl)-3-ethylcyclohexane is sourced from PubChem (CID 64507103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).